N2,N4-bis(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 468816
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCCOC
• Canonical SMILES: COCCNc1nc(NCCOC)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H25N5O2/c1-20-9-7-16-13-11-3-5-15-6-4-12(11)18-14(19-13)17-8-10-21-2/h15H,3-10H2,1-2H3,(H2,16,17,18,19)
• InChIKey: UJALBPLILCFEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N4-bis(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2,N4-bis(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N,N'-bis(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536571
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.467378
• LogD (pH = 7.4): -2.0796843
• Log P: 0.09130621
• Molar Refractivity: 86.1912 cm^3
• Polarizability: 31.277613 Å^3
• Polar Surface Area: 80.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.21
• LOG S: 0.53
• Polar Surface Area: 80.33 Å^2
• Rotatable Bonds: 8